3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H17F3N8O2S — CID 118265988

IUPAC3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCc1ncc(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1N
InChIInChI=1S/C16H17F3N8O2S/c17-16(18,19)10-4-3-9(2-1-8-5-11(21)12(6-20)23-7-8)13(14(10)30(22,28)29)15-24-26-27-25-15/h3-5,7H,1-2,6,20-21H2,(H2,22,28,29)(H,24,25,26,27)
InChIKeyYNDTVXVGDJXRPL-UHFFFAOYSA-N
MW442.43 g/mol
LogP0.75
Rot. Bonds6

About 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118265988) has the molecular formula C16H17F3N8O2S and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118265988
Molecular FormulaC16H17F3N8O2S
Molecular Weight442.43 g/mol
Exact Mass442.11
IUPAC Name3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCc1ncc(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1N
InChIInChI=1S/C16H17F3N8O2S/c17-16(18,19)10-4-3-9(2-1-8-5-11(21)12(6-20)23-7-8)13(14(10)30(22,28)29)15-24-26-27-25-15/h3-5,7H,1-2,6,20-21H2,(H2,22,28,29)(H,24,25,26,27)
InChIKeyYNDTVXVGDJXRPL-UHFFFAOYSA-N
XLogP0.75
TPSA179.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118265988) is 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCc1ncc(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1N.
What is the InChIKey of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YNDTVXVGDJXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8O2S/c17-16(18,19)10-4-3-9(2-1-8-5-11(21)12(6-20)23-7-8)13(14(10)30(22,28)29)15-24-26-27-25-15/h3-5,7H,1-2,6,20-21H2,(H2,22,28,29)(H,24,25,26,27).
What are the key properties of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 442.43 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118265988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).